PubChemLite - Desglucocoroloside (C29H44O7)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O

InChI

InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3

InChIKey

NQOMDNMTNVQXRR-UHFFFAOYSA-N

Compound name

3-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	505.31600	220.4
[M+Na]+	527.29794	222.4
[M-H]-	503.30144	227.0
[M+NH4]+	522.34254	234.2
[M+K]+	543.27188	219.3
[M+H-H2O]+	487.30598	214.9
[M+HCOO]-	549.30692	218.4
[M+CH3COO]-	563.32257	224.9
[M+Na-2H]-	525.28339	214.2
[M]+	504.30817	213.0
[M]-	504.30927	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.31600

220.4

[M+Na]+

527.29794

222.4

[M-H]-

503.30144

227.0

[M+NH4]+

522.34254

234.2

[M+K]+

543.27188

219.3

[M+H-H2O]+

487.30598

214.9

[M+HCOO]-

549.30692

218.4

[M+CH3COO]-

563.32257

224.9

[M+Na-2H]-

525.28339

214.2

[M]+

504.30817

213.0

[M]-

504.30927

213.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Desglucocoroloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe